Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  October 2025 Topic Alert ALL ARTICLES > Spin non-collinear real-time time-dependent density-functional theory and implementation in the modern GPU-accelerated code Jacopo Simoni,Xavier Andrade,Wuzhang Fang,Andrew C. Grieder,Alfredo A. Correa,Tadashi Ogitsu,Yuan Ping READ MORE > Voltage-controlled magnetic anisotropy in Pt/Fe/MgO and 2D dielectric LaOBr-capped Pt/Fe/MgO heterostructures Xinzhuo Zhang,Shiming Yan,Wen Qiao,Ru Bai,Tiejun Zhou READ MORE > P-type ZnO:N thin films for flexible electronics: The effect of controlled bending cycles on flexible micro-p–n junctions Angel Regalado-Contreras,Angélica Garzón-Fontecha,María del Carmen Maya-Sanchez,Wencel De La Cruz READ MORE > Substrate-influenced water-resistant, optical, and ellipsometric properties of electron beam evaporated Ta2O5 transparent coatings Akriti Bajpai,Mukesh Kumar,Neelam Kumari READ MORE > Deep potential molecular dynamics simulations of ion-enhanced etching of silicon by atomic chlorine Andreas Kounis-Melas,Athanassios Z. Panagiotopoulos,David B. Graves READ MORE > Machine learning potentials in studying phononic and thermal properties of germanium telluride Jian Zhang,Zhuo Zhao,Yuan Zhang,Yongjun Huo,Aijun Hou,Haochun Zhang,Gang Zhang READ MORE > Droplets–liquid layer coalescence in the coupling of rotating electric and rotating flow fields Bin Li (李彬),李彬,Jin Bai (白晋),白晋,Yan Wu (吴艳),吴艳,Xiaohui Dou (豆肖辉),豆肖辉,Zhiqian Sun (孙治谦),孙治谦,Hao Lu (卢浩),卢浩,Zhentao Wang (王贞涛),王贞涛,Zhenbo Wang (王振波),王振波,Junfeng Wang (王军锋),王军锋 READ MORE > Numerical comparison of two-phase flow characteristics for different nozzle designs in double-sided blowing furnaces Chao Lv (吕超),吕超,Jin-Xuan Yin (殷进轩),殷进轩,Ning Wei (魏宁),魏宁,Yang Liu (刘洋),刘洋,Ming Wang (王明),王明,Hong-Liang Zhao (赵洪亮),赵洪亮 READ MORE > Investigation on the influence of vertical baffles on the internal surface sloshing in a rectangular tank with two immiscible liquids Fangyuan Chang (常方圆),常方圆,Yi Zhou (周驿),周驿,Dongxi Liu (刘东喜),刘东喜 READ MORE > Phase transitions of oscillating droplets on horizontally vibrating substrates King L. Ng,Luís H. Carnevale,Michał Klamka,Piotr Deuar,Tomasz Bobinski,Panagiotis E. Theodorakis READ MORE > Aggregates in fluidized beds: The effect of bonding angles on fluidization Vinícius P. S. Oliveira,Danilo S. Borges,Erick M. Franklin READ MORE > Re-examining the M-center in silicon N. Kuganathan,P. P. Filippatos,A. A. Apostolakopoulos,A. Chroneos,C. A. Londos READ MORE > Hydrodynamic performance of arc-shaped breakwater: Role of geometry and obliquity Shaik Firoj,Mohammad Saud Afzal READ MORE > Bandgap engineering and enhanced stability in Pt-doped ZnO for spintronic applications: A DFT study Desta Regassa Golja,Megersa Olumana Dinka READ MORE > Multifunctional properties of ZrPdSn half-Heusler alloy: A first-principles study for sustainable technologies R. Ghanim,H. Shanak,N. F. Alshaikh Mohammad,N. T. Mahmoud,H. Rached,M. Caid,J. Asad READ MORE > Ab initio exploration of structural, electronic, optical, and thermal properties of X3NY3 (X = Mg, Ca; Y = F, Cl, Br, I) halide perovskites for optoelectronic and thermal applications A. Hossain,S. S. Mahtab,Md. Shahiduzzaman,Hamad F. Alharbi,M. M. Uddin READ MORE > Experimental investigation on the vibration response of an inclined near-wall flexible pipe span conveying different internal flows Hongjun Zhu (朱红钧),朱红钧,Zhuohong Wang (王卓鸿),王卓鸿,Tang Tang (唐堂),唐堂,Md. Mahbub Alam,Tongming Zhou (周同明),周同明 READ MORE > Response to "Comment on 'An oceanic basin oscillation-driving mechanism for tides'" [Phys. Fluids 37, 109101 (2025)] Yongfeng Yang (杨永峰),杨永峰 READ MORE > On the reproducibility of free energy surfaces in machine-learned collective variable spaces Florian M. Dietrich,Matteo Salvalaglio READ MORE > Seniority-zero states are mean-field wavefunctions Marco Martínez González,Daniel F. Calero-Osorio,Michelle Richer,Cassandra Masschelein,Shuoyang Wang,Paul A. Johnson,Stijn De Baerdemacker,Paul W. Ayers READ MORE > Real-time dynamics with bead-Fourier path integrals. I. Bead-Fourier CMD Nathan London,Mohammad R. Momeni READ MORE > An extremely efficient algorithm for (2,2) dynamically weighted constrained complete active space calculations Junhan Chen,Xinchun Wu,Yihan Shao,Joseph Subotnik,Tian Qiu READ MORE > Nonadiabatic photodissociation dynamics of indole using multi-configuration time-dependent Hartree method Soumyadip Ray,Sudip Sasmal,Padmabati Mondal READ MORE > Semi-empirical metadynamics simulations for chemical glycosylation reactions Bas Kreupeling,Daan Hoogers,Simon Chen,Pien A. Meulenhoff,Wouter A. Remmerswaal,Jeroen D. C. Codée,Francesco Buda READ MORE > Unique proton transfer and hydrogen evolution reaction at semi-disordered interfaces in confined spaces Shu-Qiang He,Mao Su,Chenyu Tang,Yi-Feng Zheng,Si-Yan Gao,Haiping Fang,Yue-Yu Zhang READ MORE > High strain-rate behavior of copper–titanium alloy Swati Gandhi,Debojyoti Mukherjee,A. Verma,B. D. Sahoo,Amit Rav,J. B. Singh,K. D. Joshi READ MORE > Disordered materials at the atomic scale Jaeyun Moon,Matteo Baggioli READ MORE > NV-like defects more common than four-leaf clovers: A perspective on high-throughput point defect data Joel Davidsson READ MORE > Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators Almaz Khabibrakhmanov,Dmitry V. Fedorov,Alberto Ambrosetti,Jason Crain,Katharine L. C. Hunt,Erin R. Johnson,Kenneth D. Jordan,Szabolcs Góger,Matteo Gori,Mohammad Reza Karimpour,Reinhard J. Maurer,Mainak Sadhukhan,Martin Stöhr,Alexandre Tkatchenko READ MORE > Determination of the dependence of long-lived hot-carrier temperature on excitation power and its effect on the radiative decay rate in GaN/InGaN nanodisks Kanchan Singh Rana,Navneet Thakur,Swaroop Ganguly,Dipankar Saha READ MORE > Calcium doping-induced metal–insulator transition in SrTiO3-based two-dimensional electron gas Lai Wei,Chen-Min Dai,Jie Qiu,Ju Gao,Chunlan Ma,Jiacheng Shi,Rui Chen,Jeffrey Xu,Lin Wang,Guozhen Liu,Yucheng Jiang READ MORE > On the ambient conditions crystal structure of AgSbTe2 Baihong Sun,Sergei Grazhdannikov,Muhamed Dawod,Lunhua He,Jiazheng Hao,Thomas Meier,Yansun Yao,Yaron Amouyal,Elissaios Stavrou READ MORE > Optical anisotropy in laterally aligned W6Te6 nanowire bundles Ryusuke Natsui,Nguyen Tuan Hung,Desman Perdamaian Gulo,Keana Rylie Pasoquen,Muhammad Shoufie Ukhtary,Hsiang-Lin Liu,Riichiro Saito,Yasumitsu Miyata READ MORE > Extended wavelength photodiodes in the B-III–V material system Qian Meng,Rasha H. El-Jaroudi,Adam A. Dadey,R. Corey White,Joe C. Campbell,Andrew H. Jones,Mark A. Wistey,Seth R. Bank READ MORE > Tuning the interfacial properties of stacked gate dielectrics on silicon carbide by inserting h-BN layer Xuan Tang,Jingren Chen,Zhanwei Shen,Yuyang Miao,Ji Jiang,Xiaogang Zhu,Yu Huang,Jinyi Xu,Hangshuo Shi,Shizhong Yue,Feng Zhang,Xingwang Zhang,Zhijie Wang READ MORE > Crystal orientation dependence of extreme near-field heat transfer between polar materials governed by surface phonon modes Wei-Zhe Yuan,Yangyu Guo,Hong-Liang Yi READ MORE > Spin–orbit torque control via distinct exchange-coupling interfaces Mingming Tian,Qian Chen,Wei Jiang,Hainan Mao,Ruobai Liu,Qingjie Guo,Jun Du,Zhongming Zeng,Zhaocong Huang,Ya Zhai READ MORE > Effective magnetic modulation of monolayer 1T-CrSe2 under small strain: Magnetic ground state and magnetic anisotropy Junjie Xu,Sihui Wu,Can Huang,Jinsong Lu,Gaoyuan Chen,Jiyu Fan,Yanfei Pan,Yan Zhu,Chunlan Ma READ MORE > Thermoelectric fingerprinting of Bloch- and Néel-type skyrmions Christopher E. A. Barker,Elias Saugar,Katharina Zeissler,Robert Puttock,Petr Klapetek,Olga Kazakova,Christopher H. Marrows,Oksana Chubykalo-Fesenko,Craig Barton READ MORE > RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces Difan Zhang,Małgorzata Z. Makoś,Roger Rousseau,Vassiliki-Alexandra Glezakou READ MORE > Raman studies of lattice–charge–spin coupling in double perovskite SmBaMn2O6 Rea Divina C. Mero,Yu-Ju Liao,Shigeki Yamada,Hsiang-Lin Liu READ MORE > Antiferroelectricity with metastable polar state from the Kittel model Amit Kumar Shah,Xin Li,Guodong Ren,Yu Yun,Rohan Mishra,Xiaoshan Xu READ MORE > Ultrahigh TER ratios and nonvolatile behavior in dual-polarized GaAs/In2Se3 heterostructures: A first-principles study Weijie Liao,Da-Wei Deng,Jifeng Luo,Li-Xiu Ran,Nicola Seriani,Zhenkun Tang,Wen-Jin Yin,Ralph Gebauer READ MORE > Electric field tunable magnetic phase transition and magneto-optical effects in two-dimensional multiferroic Ti2F3 semiconductor Yifan Zhang,Jiacheng Chen,Haoshen Ye,Zhenxian Wu,G. P. Zhang,Mingqiang Gu,Jianli Wang READ MORE > Unexpected ultraviolet plasmonic properties of Ge2Sb2Te5: Exploration through double Tauc–Lorentz model Haodong Zhong,Xiaofeng Zhao,Xiaotian Xue,Yunhan Hu,Yuxue Yang,Fei Yang,Bohan Shan,Yuanhao Zheng,Tongzhou Xu,Zhengyuan Zhao,Kang Sun,Wei Luo,Rong Yu,Weipeng Wang,Zhengjun Zhang READ MORE > Electric-transport, heat capacity, and first-principles study of non-collinear β-Mn type Co–Zn–Mn metallic magnets Pardeep,Sk Jamaluddin,Ajaya K. Nayak,P. V. V. Eswar Gowtham,Bheema Lingam Chittari,Lalita,P. D. Babu,G. A. Basheed READ MORE > Phase engineering of monodispersed ternary Co/Mo2C/Co3Mo3N heterojunctions for efficient alkaline HER electrocatalysis Zekai Zeng,Zixin Zhang,Qi Hu,Liang Yang,Ting Yu,Yaohui Qu,Cailei Yuan,Manman Guo READ MORE > Efficient quantum state preparation through seniority driven operator selection Dipanjali Halder,Dibyendu Mondal,Rahul Maitra READ MORE > Hybrid exchange–correlation potential built on the piecewise linearity conditions of both energy and electron density Chen Huang READ MORE > On decoherence in surface hopping: The nonadiabaticity threshold Johan E. Runeson READ MORE > Follow us on social media   Copyright © 2025 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 You are receiving this email because you have opted-in to receive alerts from us. To guarantee delivery of this email please add alerts@aip-info.org to your address book and safe senders list. 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